SCS-C006505
lanosta-8-en-7-oxo-3β-acetyloxy-24,25,26-triol
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Lanostane, Tirucallane and Euphane triterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Ganoderma luteomarginatum
(NA)
Original source name: Ganoderma luteomarginatum | G. luteomarginatum
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Polyporales
Family
Polyporaceae
Genus
Ganoderma
Species
Ganoderma luteomarginatum
South China Sea
DOI:
10.3390/molecules27206989
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
532.8 Da
Threshold ≤ 500
ALogP
5.37
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H52O6
Molecular Weight:
532.7620 Da
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC(O)C(C)(O)CO)[C@@]1(C)CC3
InChIKey:
PVWROBUTRRGDGX-XPAURADRSA-N
InChI:
InChI=1S/C32H52O6/c1-19(9-10-25(36)32(8,37)18-33)21-11-16-31(7)27-22(12-15-30(21,31)6)29(5)14-13-26(38-20(2)34)28(3,4)24(29)17-23(27)35/h19,21,24-26,33,36-37H,9-18H2,1-8H3/t19-,21-,24+,25?,26+,29-,30-,31+,32?/m1/s1
Calculated Properties
ALogP:
5.367 lipophilicity
TPSA:
104.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006505
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Lanostane, Tirucallane and Euphane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.